Theoretical studies of electrode potentials in aqueous solution. Investigation of individual contributions from electrostatic, cavity and dispersion interactions to redox potentials

Jalali-Heravi M., Namazian M. and Peacock T.E. (1995) Theoretical studies of electrode potentials in aqueous solution. Investigation of individual contributions from electrostatic, cavity and dispersion interactions to redox potentials. Journal of Electroanalytical Chemistry, 385 1: 1-8. doi:10.1016/0022-0728(95)03779-G


Author Jalali-Heravi M.
Namazian M.
Peacock T.E.
Title Theoretical studies of electrode potentials in aqueous solution. Investigation of individual contributions from electrostatic, cavity and dispersion interactions to redox potentials
Journal name Journal of Electroanalytical Chemistry   Check publisher's open access policy
ISSN 0022-0728
Publication date 1995-03-21
Sub-type Article (original research)
DOI 10.1016/0022-0728(95)03779-G
Open Access Status Not yet assessed
Volume 385
Issue 1
Start page 1
End page 8
Total pages 8
Subject 1500 Chemical Engineering
1602 Criminology
1603 Demography
Abstract Electrode potentials of some benzoquinones and naphthoquinones were calculated using ab-initio and AM1 methods. The effect of individual contributions from electrostatic, cavity and dispersion interactions were analyzed for polar and nonpolar molecules. Up to 7% of variation in the electrode potentials of quinones studied in this work is due to cavitation and 15% to the dispersion term. Both SCRF and FEP methods give reasonable agreement when 6-31G* basis set is used at the Hartree-Fock level. Comparison of the AM1 calculated electrode potentials with the AM1-COSMO results shows the superiority of the SCRF model and the importance of the inclusion of the cavity and dispersion terms.
Keyword Cavity interactions
Electrostatic interactions
Mathematical models
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collection: Scopus Import - Archived
 
Versions
Version Filter Type
Citation counts: Scopus Citation Count Cited 22 times in Scopus Article | Citations
Google Scholar Search Google Scholar
Created: Tue, 30 Aug 2016, 12:43:21 EST by System User